N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide

C11H8BrF6NO — CID 87320360

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF6NO/c12-7-2-1-6(8(3-7)11(16,17)18)5-19-9(20)4-10(13,14)15/h1-3H,4-5H2,(H,19,20)
InChIKeyAQLBSPVXDIHEGE-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.04
Rot. Bonds3

About N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 87320360) has the molecular formula C11H8BrF6NO and a molecular weight of 364.08 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID87320360
Molecular FormulaC11H8BrF6NO
Molecular Weight364.08 g/mol
Exact Mass362.97
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF6NO/c12-7-2-1-6(8(3-7)11(16,17)18)5-19-9(20)4-10(13,14)15/h1-3H,4-5H2,(H,19,20)
InChIKeyAQLBSPVXDIHEGE-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 57251115
N-[(4-bromophenyl)methyl]-2,2,2-trifluoroacetamide
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CID 1518036
N-[1-(3-bromophenyl)propyl]acetamide
CID 2834229
N-[1-(4-bromophenyl)ethyl]propanamide
CID 2854151
N-[1-(4-bromophenyl)ethyl]acetamide
CID 2854373
N-((4-Bromophenyl)methyl)acetamide
CID 15640188
N-(3-bromobenzyl)acetamide
CID 12175281
N-[(5-bromo-2-fluorophenyl)methyl]-2-methylpropanamide
CID 45875403

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide (CID 87320360) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is AQLBSPVXDIHEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6NO/c12-7-2-1-6(8(3-7)11(16,17)18)5-19-9(20)4-10(13,14)15/h1-3H,4-5H2,(H,19,20).
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 364.08 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 87320360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).